1.0 2020-04-02 17:45:58 UTC 2025-11-19 03:07:47 UTC FDB097293 Gurjunene-gamma C54H96O6 841.356 840.720690811 (3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene (3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,32,35,51H,4-6,8-9,11-15,17-18,20-24,26,28-31,33-34,36-50H2,1-3H3/b10-7-,19-16-,27-25-,35-32-/t51-/m0/s1 LBKSXTMDJCVOMT-MVLKVFCTSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Branched unsaturated hydrocarbons Cyclic olefins Polycyclic hydrocarbons Unsaturated aliphatic hydrocarbons Aliphatic homopolycyclic compound Branched unsaturated hydrocarbon Cyclic olefin Hydrocarbon Olefin Polycyclic hydrocarbon Sesquiterpenoid Unsaturated aliphatic hydrocarbon Unsaturated hydrocarbon logp 5.73 ALOGPS logs -4.57 ALOGPS solubility 5.51e-03 g/l ALOGPS logp 4.51 ChemAxon iupac (3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene ChemAxon average_mass 841.356 ChemAxon mono_mass 840.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C54H96O6 ChemAxon inchi InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,32,35,51H,4-6,8-9,11-15,17-18,20-24,26,28-31,33-34,36-50H2,1-3H3/b10-7-,19-16-,27-25-,35-32-/t51-/m0/s1 ChemAxon inchikey LBKSXTMDJCVOMT-MVLKVFCTSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 67.53 ChemAxon polarizability 26.09 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5752 Specdb::MsMs 240418 Specdb::MsMs 240419 Specdb::MsMs 240420 Specdb::MsMs 242473 Specdb::MsMs 242474 Specdb::MsMs 242475 Cheese Type 2 specific Milk (Cow) Type 2 specific 31.72375 117.0 0.21 uM